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BDBM50506381

E3L058255
Internal ID: BDB058255
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058255/BDB058255.sdf
Basic Properties
Compound ID
E3L058255
Internal ID
BDB058255
Molecular formula
C27H22F4N4O5
Molecular weight
558.488000
Exact mass
558.152633
XLogP
3.6986
TPSA
93.9700
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
UCKMXJHUPXWWEG-BKMJKUGQSA-N
SMILES
Cn1cc(-c2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1
Aliases
BDBM50506381 (preferred) BDBM50506381 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50506381 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506381 Open - 10.1021/acs.jmedchem.9b01721 PMID: 31910017
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058255/BDB058255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058255/BDB058255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058255/BDB058255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058255/BDB058255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058255/BDB058255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50506381 IC50 2.4 nM Very high DOI: 10.1021/acs.jmedchem.9b01721
PMID: 31910017 		1